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Title: Materials Data on Ti4O7 by Materials Project

Abstract

Ti4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.18 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Ti–O bond distances ranging from 1.87–2.18 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Ti–O bond distances ranging from 1.95–2.12 Å. There are seven inequivalent O2- sites. In the first O2-more » site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded to four Ti+3.50+ atoms to form distorted edge-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-12205
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ti4O7; O-Ti
OSTI Identifier:
1188651
DOI:
https://doi.org/10.17188/1188651

Citation Formats

The Materials Project. Materials Data on Ti4O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188651.
The Materials Project. Materials Data on Ti4O7 by Materials Project. United States. doi:https://doi.org/10.17188/1188651
The Materials Project. 2020. "Materials Data on Ti4O7 by Materials Project". United States. doi:https://doi.org/10.17188/1188651. https://www.osti.gov/servlets/purl/1188651. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1188651,
title = {Materials Data on Ti4O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.18 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Ti–O bond distances ranging from 1.87–2.18 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Ti–O bond distances ranging from 1.95–2.12 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded to four Ti+3.50+ atoms to form distorted edge-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids.},
doi = {10.17188/1188651},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}